@MOLECULE (2R)-2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(1S)-4-(2,4-diamino-6-hydroxy-pyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxy-ethyl)butyl]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid 96 97 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2478 -0.9238 -0.7584 N.am 1 GLN111111111 -0.5977 2 CD -2.9665 -0.4890 0.3355 C.2 1 GLN111111111 0.6057 3 OE1 -4.1222 -0.1339 0.2055 O.2 1 GLN111111111 -0.5735 4 CG -2.2616 -0.4887 1.6707 C.3 1 GLN111111111 -0.3444 5 CB -2.5730 0.8256 2.3912 C.3 1 GLN111111111 -0.2875 6 CA -2.0506 2.0499 1.6098 C.3 1 GLN111111111 0.0326 7 C -2.2623 3.2833 2.4834 C.2 1 GLN111111111 0.6040 8 O -3.3712 3.9658 2.1108 O.3 1 GLN111111111 -0.5602 9 OXT -1.5812 3.6506 3.4032 O.2 1 GLN111111111 -0.4981 10 N -0.6193 1.9476 1.3575 N.am 1 GLN111111111 -0.6182 11 C -0.1084 2.1070 0.0750 C.2 0 UNK0 0.5903 12 O -0.8533 2.3107 -0.8606 O.2 0 UNK0 -0.5131 13 C 1.3587 1.9207 -0.0440 C.ar 0 UNK0 -0.1431 14 C 1.8259 1.1474 -1.1057 C.ar 0 UNK0 -0.0873 15 C 3.1890 0.8963 -1.2287 C.ar 0 UNK0 -0.1706 16 C 2.2511 2.4859 0.8667 C.ar 0 UNK0 -0.1126 17 C 3.6128 2.2250 0.7478 C.ar 0 UNK0 -0.1569 18 C 4.0840 1.4215 -0.2936 C.ar 0 UNK0 0.0234 19 C 5.5383 1.0569 -0.4020 C.3 0 UNK0 -0.1865 20 C 6.4664 2.2805 -0.3503 C.3 0 UNK0 0.4559 21 C 6.0621 3.4639 -1.3048 C.3 0 UNK0 0.4679 22 F 5.1507 4.2671 -0.7709 F 0 UNK0 -0.1821 23 F 5.5616 3.0599 -2.4660 F 0 UNK0 -0.1903 24 F 7.0859 4.2524 -1.6092 F 0 UNK0 -0.1831 25 O 7.7594 1.9913 -0.7881 O.3 0 UNK0 -0.5701 26 O 6.4936 2.7635 0.9488 O.3 0 UNK0 -0.5608 27 C 5.8995 0.0736 0.7299 C.3 0 UNK0 -0.2585 28 C 5.2357 -1.2826 0.4774 C.3 0 UNK0 -0.2776 29 C 5.5035 -2.2536 1.6378 C.3 0 UNK0 -0.2118 30 C 4.9658 -3.5999 1.3145 C.ar 0 UNK0 -0.4079 31 C 5.6351 -4.5283 0.4714 C.ar 0 UNK0 0.4919 32 N 6.8241 -4.2426 -0.1476 N.pl3 0 UNK0 -0.5888 33 C 3.7321 -4.0411 1.8061 C.ar 0 UNK0 0.5275 34 O 3.0072 -3.2158 2.5813 O.3 0 UNK0 -0.4402 35 N 3.1856 -5.2554 1.5628 N.ar 0 UNK0 -0.6753 36 C 3.9268 -6.0884 0.7586 C.ar 0 UNK0 0.5977 37 N 3.4298 -7.3367 0.5154 N.pl3 0 UNK0 -0.5760 38 N 5.1293 -5.7653 0.1930 N.ar 0 UNK0 -0.6468 39 OE1 -5.6174 2.0246 2.4866 O.3 1 GLN1 -0.5903 40 OE2 -6.9805 3.0325 1.0418 O.2 1 GLN1 -0.5024 41 CD -6.5416 2.0063 1.4881 C.2 1 GLN1 0.6656 42 CG -6.8807 0.5986 1.1152 C.3 1 GLN1 -0.3474 43 CB -7.1736 0.5407 -0.3858 C.3 1 GLN1 -0.2822 44 CA -7.4216 -0.8919 -0.9021 C.3 1 GLN1 0.0232 45 C -8.4584 -1.5489 -0.0027 C.2 1 GLN1 0.6070 46 O -9.6316 -1.2918 0.0474 O.2 1 GLN1 -0.4977 47 OXT -7.9159 -2.4802 0.8223 O.3 1 GLN1 -0.5555 48 N -6.2013 -1.6859 -0.9463 N.am 1 GLN1 -0.5812 49 OE1 -6.0962 -1.6360 -3.2079 O.2 1 GLN1 -0.5353 50 CD -5.5870 -1.9560 -2.1567 C.2 1 GLN1 0.5949 51 CG -4.3016 -2.7563 -2.0691 C.3 1 GLN1 -0.3481 52 CB -3.1785 -2.0293 -2.8066 C.3 1 GLN1 -0.2811 53 CA -2.7864 -0.7148 -2.1030 C.3 1 GLN1 0.0187 54 C -1.6686 -0.0725 -2.9208 C.2 1 GLN1 0.6218 55 O -0.4971 -0.3451 -2.8582 O.2 1 GLN1 -0.5343 56 OXT -2.1646 0.8362 -3.7764 O.3 1 GLN1 -0.5172 57 H -1.2817 -1.2189 -0.6984 H 1 GLN1 0.3295 58 HG1 -1.1653 -0.6287 1.5721 H 1 GLN1 0.1689 59 HG2 -2.6243 -1.3463 2.2761 H 1 GLN1 0.1722 60 HB1 -2.1480 0.8029 3.4135 H 1 GLN1 0.1571 61 HB2 -3.6790 0.9228 2.5197 H 1 GLN1 0.1965 62 HA -2.6130 2.1619 0.6318 H 1 GLN1 0.2199 63 H -3.4863 4.8326 2.5807 H 1 GLN1 0.3622 64 H -0.0208 1.8225 2.1613 H 1 GLN1 0.3251 65 H 1.1251 0.7424 -1.8423 H 0 UNK0 0.1878 66 H 3.5481 0.2864 -2.0570 H 0 UNK0 0.1622 67 H 1.8939 3.1390 1.6633 H 0 UNK0 0.1598 68 H 4.3091 2.6516 1.4740 H 0 UNK0 0.1799 69 H 5.7290 0.5482 -1.3885 H 0 UNK0 0.1762 70 H 8.0671 1.1054 -0.5054 H 0 UNK0 0.3445 71 H 7.2788 3.3374 1.1183 H 0 UNK0 0.3542 72 H 6.9939 -0.0435 0.8182 H 0 UNK0 0.1280 73 H 5.5695 0.4878 1.7060 H 0 UNK0 0.1662 74 H 4.1384 -1.1576 0.3604 H 0 UNK0 0.1606 75 H 5.5842 -1.7191 -0.4768 H 0 UNK0 0.1397 76 H 5.0294 -1.8621 2.5665 H 0 UNK0 0.1620 77 H 6.5850 -2.3011 1.8738 H 0 UNK0 0.1316 78 H 7.2857 -4.9523 -0.6844 H 0 UNK0 0.3215 79 H 7.3328 -3.4191 0.0883 H 0 UNK0 0.3117 80 H 2.1624 -3.6594 2.8918 H 0 UNK0 0.3516 81 H 3.9111 -7.9559 -0.1042 H 0 UNK0 0.3260 82 H 2.5367 -7.6000 0.8806 H 0 UNK0 0.3248 83 HE1 -5.2289 2.9196 2.6524 H 1 GLN1 0.3635 84 HG1 -7.7511 0.2578 1.7158 H 1 GLN1 0.1758 85 HG2 -6.0408 -0.0836 1.3855 H 1 GLN1 0.1974 86 HB1 -8.0487 1.1825 -0.6274 H 1 GLN1 0.1765 87 HB2 -6.3174 0.9766 -0.9513 H 1 GLN1 0.1849 88 HA -7.8630 -0.8338 -1.9482 H 1 GLN1 0.2086 89 HXT -8.5843 -2.9297 1.3979 H 1 GLN1 0.3531 90 H -5.6785 -1.7441 -0.0806 H 1 GLN1 0.3283 91 HG1 -4.4833 -3.7489 -2.5377 H 1 GLN1 0.1761 92 HG2 -4.0071 -2.9707 -1.0240 H 1 GLN1 0.1621 93 HB1 -3.5074 -1.7985 -3.8468 H 1 GLN1 0.1812 94 HB2 -2.2973 -2.6952 -2.9004 H 1 GLN1 0.1582 95 HA -3.6839 -0.0255 -2.0564 H 1 GLN1 0.2138 96 HXT -1.4664 1.3457 -4.2696 H 1 GLN1 0.3640 @BOND 1 1 2 am 2 1 53 1 3 1 57 1 4 2 3 2 5 2 4 1 6 4 5 1 7 4 58 1 8 4 59 1 9 5 6 1 10 5 60 1 11 5 61 1 12 6 7 1 13 6 10 1 14 6 62 1 15 7 8 1 16 7 9 2 17 8 63 1 18 10 11 am 19 10 64 1 20 11 12 2 21 11 13 1 22 13 14 ar 23 13 16 ar 24 14 15 ar 25 14 65 1 26 15 18 ar 27 15 66 1 28 16 17 ar 29 16 67 1 30 17 18 ar 31 17 68 1 32 18 19 1 33 19 20 1 34 19 27 1 35 19 69 1 36 20 21 1 37 20 25 1 38 20 26 1 39 21 22 1 40 21 23 1 41 21 24 1 42 25 70 1 43 26 71 1 44 27 28 1 45 27 72 1 46 27 73 1 47 28 29 1 48 28 74 1 49 28 75 1 50 29 30 1 51 29 76 1 52 29 77 1 53 30 31 ar 54 30 33 ar 55 31 32 1 56 31 38 ar 57 32 78 1 58 32 79 1 59 33 34 1 60 33 35 ar 61 34 80 1 62 35 36 ar 63 36 37 1 64 36 38 ar 65 37 81 1 66 37 82 1 67 39 41 1 68 39 83 1 69 40 41 2 70 41 42 1 71 42 43 1 72 42 84 1 73 42 85 1 74 43 44 1 75 43 86 1 76 43 87 1 77 44 45 1 78 44 48 1 79 44 88 1 80 45 46 2 81 45 47 1 82 47 89 1 83 48 50 am 84 48 90 1 85 49 50 2 86 50 51 1 87 51 52 1 88 51 91 1 89 51 92 1 90 52 53 1 91 52 93 1 92 52 94 1 93 53 54 1 94 53 95 1 95 54 55 2 96 54 56 1 97 56 96 1